3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid

C14H27NO5 — CID 103180113

IUPAC3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(OCCOCCCOC)C1
InChIInChI=1S/C14H27NO5/c1-15-14(13(16)17)6-3-5-12(11-14)20-10-9-19-8-4-7-18-2/h12,15H,3-11H2,1-2H3,(H,16,17)
InChIKeyRNXHSQPNSUZQGQ-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.04
Rot. Bonds10

About 3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid

3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid (PubChem CID 103180113) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid
PubChem CID103180113
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Name3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(OCCOCCCOC)C1
InChIInChI=1S/C14H27NO5/c1-15-14(13(16)17)6-3-5-12(11-14)20-10-9-19-8-4-7-18-2/h12,15H,3-11H2,1-2H3,(H,16,17)
InChIKeyRNXHSQPNSUZQGQ-UHFFFAOYSA-N
XLogP1.04
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648903
1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid
CID 79637773
[3-[2-(2-methoxyethoxy)ethoxy]-1-(methylamino)cyclohexyl]methanol
CID 104567748
1-(ethylamino)-3-[2-(2-methoxyethoxy)ethoxy]cyclohexane-1-carboxamide
CID 104565261
3-(cyclopentylmethoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79637509
1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid
CID 79638071
[3-(2-methoxyethoxy)-1-(methylamino)cyclohexyl]methanol
CID 79640574
3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637343
1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid
CID 79648891
[1-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclohexyl]methanol
CID 104567715
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648352
methyl 1-(methylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylate
CID 79637171

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid (CID 103180113) is 3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(OCCOCCCOC)C1.
What is the InChIKey of 3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid?
The InChIKey is RNXHSQPNSUZQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5/c1-15-14(13(16)17)6-3-5-12(11-14)20-10-9-19-8-4-7-18-2/h12,15H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid?
3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 1.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103180113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).